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CAS 10133-22-9 5-(Bromomethyl)benzo[b]thiophene molecular structure lightbox
CAS RN: 10133-22-9

5-(Bromomethyl)benzo[b]thiophene

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5 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260313 100mg In stock Shanghai Inquiry
Batchno.20260223 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20250305 1g Out of stock Inquiry
Batchno.20250115 250mg In stock Shanghai Inquiry
Batchno.20250104 50mg Out of stock Inquiry
  • Product code: LINB898001
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10133-22-9 / 5-(bromomethyl)-1-benzothiophene

5-(Bromomethyl)benzo[b]thiophene | DTXSID30457280 | 5-(Bromomethyl)benzo(b)thiophene

Standard CAS: 10133-22-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10133-22-9
Multi CAS
No
Molecular Formula
C9H7BrS
Molecular Weight
227.120000
Exact Mass
225.945180
SMILES
C1=CC2=C(C=CS2)C=C1CBr
InChI
InChI=1S/C9H7BrS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6H2
InChIKey
FOQVMHRXEHFCNW-UHFFFAOYSA-N
Synonyms
5-(Bromomethyl)benzo[b]thiophene DTXSID30457280 5-(Bromomethyl)benzo(b)thiophene RefChem:300288 DTXCID70408099

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
54.46
TPSA
28.2000

LogP / Solubility

WLOGP
3.8
MLOGP
3.34
XLogP3
3.5
Consensus LogP
3.55
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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